(1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione

C43H65N3O9 — CID 15966384

About (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione

(1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 15966384) has the molecular formula C43H65N3O9 and a molecular weight of 768.00 g/mol. Its IUPAC name is (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione
• PubChem CID: 15966384
• Molecular Formula: C43H65N3O9
• Molecular Weight: 768.00 g/mol
• Exact Mass: 767.47
• IUPAC Name: (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@H](OCC(=Cc3cnc4ccccc4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C43H65N3O9/c1-12-35-43(8,50)39-29(6)46(11)22-25(2)20-42(7,52-24-31(23-51-39)18-30-19-32-15-13-14-16-33(32)44-21-30)38(27(4)36(47)28(5)40(49)54-35)55-41-37(48)34(45(9)10)17-26(3)53-41/h13-16,18-19,21,25-29,34-35,37-39,41,48,50H,12,17,20,22-24H2,1-11H3/t25-,26-,27+,28?,29-,34+,35-,37-,38-,39+,41+,42-,43-/m1/s1
• InChIKey: YJMFEOOFZORWAI-DFMVHZEYSA-N
• XLogP: 4.88
• TPSA: 140.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione?

The IUPAC name of (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione (CID 15966384) is (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione.

What is the SMILES notation for (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione?

The canonical SMILES for (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@H](OCC(=Cc3cnc4ccccc4c3)CO2)[C@]1(C)O.

What is the InChIKey of (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione?

The InChIKey is YJMFEOOFZORWAI-DFMVHZEYSA-N. The full InChI is InChI=1S/C43H65N3O9/c1-12-35-43(8,50)39-29(6)46(11)22-25(2)20-42(7,52-24-31(23-51-39)18-30-19-32-15-13-14-16-33(32)44-21-30)38(27(4)36(47)28(5)40(49)54-35)55-41-37(48)34(45(9)10)17-26(3)53-41/h13-16,18-19,21,25-29,34-35,37-39,41,48,50H,12,17,20,22-24H2,1-11H3/t25-,26-,27+,28?,29-,34+,35-,37-,38-,39+,41+,42-,43-/m1/s1.

What are the key properties of (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione?

(1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 768.00 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 15966384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).